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A ReaxFF potential for Al–ZnO systems
A reactive field force potential has been created in order to model the structural effects of low percentage dopant aluminium in a zinc oxide (ZnO) system. The potential’s parameters were fitted to configurations computed with density functional theory: binding energies were considered for surface s...
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| Main Authors: | , , |
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| Format: | Default Article |
| Published: |
2022
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| Subjects: | |
| Online Access: | https://hdl.handle.net/2134/19316621.v1 |
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